methyl 3-ethylidene-7-methyloct-6-enoate

C12H20O2 — CID 175971807

IUPACmethyl 3-ethylidene-7-methyloct-6-enoate
SMILESCC=C(CCC=C(C)C)CC(=O)OC
InChIInChI=1S/C12H20O2/c1-5-11(9-12(13)14-4)8-6-7-10(2)3/h5,7H,6,8-9H2,1-4H3
InChIKeyJWQNMKKKQDODLL-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds5

About methyl 3-ethylidene-7-methyloct-6-enoate

methyl 3-ethylidene-7-methyloct-6-enoate (PubChem CID 175971807) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 3-ethylidene-7-methyloct-6-enoate.

Molecular Properties

Compound Namemethyl 3-ethylidene-7-methyloct-6-enoate
PubChem CID175971807
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 3-ethylidene-7-methyloct-6-enoate
SMILESCC=C(CCC=C(C)C)CC(=O)OC
InChIInChI=1S/C12H20O2/c1-5-11(9-12(13)14-4)8-6-7-10(2)3/h5,7H,6,8-9H2,1-4H3
InChIKeyJWQNMKKKQDODLL-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethylidene-7-methyloct-6-enoate?
The IUPAC name of methyl 3-ethylidene-7-methyloct-6-enoate (CID 175971807) is methyl 3-ethylidene-7-methyloct-6-enoate.
What is the SMILES notation for methyl 3-ethylidene-7-methyloct-6-enoate?
The canonical SMILES for methyl 3-ethylidene-7-methyloct-6-enoate is CC=C(CCC=C(C)C)CC(=O)OC.
What is the InChIKey of methyl 3-ethylidene-7-methyloct-6-enoate?
The InChIKey is JWQNMKKKQDODLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-11(9-12(13)14-4)8-6-7-10(2)3/h5,7H,6,8-9H2,1-4H3.
What are the key properties of methyl 3-ethylidene-7-methyloct-6-enoate?
methyl 3-ethylidene-7-methyloct-6-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethylidene-7-methyloct-6-enoate is sourced from PubChem (CID 175971807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).